Gaussian 09 GINC-KIMIK2064 CBGUSER 000237612 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1162.inp" -scrdir="/scratch/" chk=000237612.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 4 8 6 7 7 5 7 16 6 17 18 19 20 9 10 11 14 13 21 12 22 13 15 23 24 25 26 27 28 29 1.4411 1.4059 1.4614 1.3881 1.1986 1.5319 1.545 1.1082 1.5343 1.1119 1.103 1.1017 1.1026 1.4104 1.3972 1.4005 1.4874 1.3957 1.0874 1.4048 1.089 1.4042 1.4942 1.0876 1.1071 1.101 1.0958 1.0998 1.0975 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 6 1 1 1 5 5 7 4 4 4 6 6 17 2 2 2 5 5 19 2 2 3 1 1 9 8 8 11 8 8 13 9 9 12 11 11 13 10 10 12 9 9 9 24 24 25 12 12 12 27 27 28 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 7 5 7 16 7 16 16 6 17 18 17 18 18 5 19 20 19 20 20 3 4 4 9 10 10 11 14 14 13 21 21 12 22 22 13 15 15 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.927 111.419 105.5187 108.8955 111.5234 105.0223 114.5639 110.9163 105.9682 109.536 111.8218 111.4683 112.0237 106.09 107.7118 104.9231 105.0308 113.9242 113.7191 110.6891 118.8438 109.8423 131.29 118.2462 119.0349 122.4748 117.4042 120.9837 121.6108 118.9322 120.1514 120.9106 121.1151 119.3139 119.57 119.9655 119.5345 120.5 120.1071 119.704 120.1885 110.3617 111.6008 113.0789 106.2518 107.486 107.7388 111.2136 112.8985 111.2215 107.0295 107.1442 107.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 4 4 7 7 7 6 6 1 1 1 7 7 7 16 16 16 1 1 5 5 16 16 4 4 4 17 17 17 18 18 18 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 21 21 9 9 22 22 11 11 15 15 11 11 11 13 13 13 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 4 4 8 8 6 6 6 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 5 7 16 9 10 5 19 20 3 4 6 17 18 6 17 18 6 17 18 2 3 2 3 2 3 2 19 20 2 19 20 2 19 20 11 14 11 14 13 21 13 21 12 22 12 22 24 25 26 24 25 26 12 23 12 23 13 15 13 15 10 23 10 23 27 28 29 27 28 29 151.486 -96.2194 26.5062 109.6795 -75.8539 -2.0342 -123.7483 119.4987 -179.9122 1.6676 114.4027 -5.9593 -123.2723 -0.5904 -120.9523 121.7347 -122.5337 117.1043 -0.2087 -113.2383 68.6035 -0.6159 -178.774 123.6718 -54.4863 1.547 117.4872 -114.4091 120.6436 -123.4162 4.6875 -120.6493 -4.7091 123.3946 174.0559 -6.3489 -0.2087 179.3865 -174.2411 4.8916 -0.0199 179.1128 0.3774 -179.9815 -179.2151 0.4259 -82.1294 35.7758 157.4381 97.4487 -144.6462 -22.9838 0.0855 179.8771 -179.0404 0.7512 -0.322 179.6955 -179.9622 0.0554 0.0816 -179.709 -179.9361 0.2733 60.0826 -179.5877 -59.2531 -119.8997 0.43 120.7645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 163 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6457 LenP2D= 21746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00190 0.00236 0.00480 0.00696 0.00902 0.01583 0.01674 0.01999 0.02062 0.02076 0.02102 0.02162 0.02168 0.02360 0.02591 0.03526 0.04287 0.04997 0.05213 0.05627 0.06789 0.06996 0.07202 0.07264 0.07324 0.07332 0.07951 0.08679 0.11195 0.11584 0.13638 0.15392 0.15718 0.15895 0.15967 0.16006 0.16016 0.16036 0.16129 0.16871 0.19779 0.21793 0.23097 0.23251 0.23542 0.24545 0.24807 0.25639 0.25882 0.26932 0.27447 0.28441 0.30077 0.30758 0.32589 0.32881 0.33051 0.33155 0.33396 0.33434 0.33518 0.33651 0.33716 0.33797 0.33920 0.34187 0.34440 0.34907 0.35113 0.35206 0.35843 0.41200 0.41564 0.41752 0.44216 0.44933 0.46364 0.46517 0.49324 0.97756 RFO step: Lambda=-7.64131299D-09. 1 2 3 0.00121483 0.00000126 0.00000000 0.00000116 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.80442 2.70151 2.83184 2.66905 2.34343 2.89307 2.93132 2.08293 2.92450 2.08063 2.08717 2.07872 2.08388 2.68239 2.66545 2.67534 2.86410 2.66727 2.07169 2.68141 2.07420 2.67758 2.87097 2.07172 2.08885 2.08773 2.08491 2.08814 2.08618 2.09255 2.04289 1.91266 1.88487 1.87038 1.93596 1.81007 2.01553 1.93794 1.79625 1.95119 1.91521 1.96844 1.92462 1.90588 1.83177 1.86130 1.87616 1.99589 1.96114 1.92822 2.14084 1.89382 2.24770 2.05594 2.10306 2.12140 2.04652 2.11181 2.12485 2.08933 2.09492 2.09861 2.14094 2.06512 2.07707 2.06256 2.10736 2.11319 2.10547 2.08766 2.09000 1.93615 1.94492 1.93524 1.86552 1.88630 1.89316 1.94692 1.94620 1.93980 1.88366 1.86965 1.87399 2.74688 -1.59603 0.52196 2.15597 -1.06451 -0.33807 -2.46201 1.75300 -3.10459 -0.00312 1.45170 -0.66547 -2.78277 -0.52913 -2.64630 1.51959 -2.65329 1.51273 -0.60457 -1.64628 1.45198 0.34496 -2.83997 2.52016 -0.66477 0.53680 2.57026 -1.49670 2.64219 -1.60753 0.60869 -1.50525 0.52821 2.74444 3.06368 -0.08019 0.00185 3.14116 -3.07168 0.04234 -0.01198 3.10204 0.01280 -3.14042 -3.12650 0.00347 -1.07566 1.00069 3.11140 2.06355 -2.14328 -0.03258 0.00784 3.13838 -3.10612 0.02442 -0.01677 3.11217 3.13652 -0.01772 0.00607 -3.12445 -3.12282 0.02984 0.73015 2.83767 -1.35518 -2.42447 -0.31694 1.77339 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00010 0.00005 0.00004 0.00020 0.00019 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00004 0.00002 -0.00006 0.00000 -0.00003 0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 0.00033 0.00034 0.00031 0.00040 0.00040 0.00038 0.00000 -0.00004 0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00404 -0.00405 -0.00408 -0.00408 -0.00409 -0.00412 0.00000 -0.00003 -0.00006 0.00011 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 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-0.00008 0.00006 0.00006 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00002 0.00006 0.00006 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00008 0.00002 0.00007 0.00001 0.00003 -0.00117 -0.00115 -0.00120 0.00024 0.00020 0.00001 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00006 0.00007 0.00011 0.00002 -0.00007 -0.00003 -0.00012 -0.00006 -0.00002 -0.00006 -0.00002 0.00008 0.00011 -0.00007 -0.00002 -0.00012 -0.00009 -0.00004 -0.00015 -0.00006 -0.00001 -0.00011 -0.00005 0.00001 -0.00001 0.00006 0.00011 0.00003 0.00006 -0.00001 -0.00005 0.00003 -0.00011 -0.00003 0.00069 0.00068 0.00064 0.00076 0.00075 0.00071 -0.00006 -0.00006 0.00002 0.00002 0.00005 0.00018 -0.00003 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00297 -0.00296 -0.00296 -0.00284 -0.00283 -0.00283 2.80459 2.70143 2.83172 2.66910 2.34342 2.89306 2.93123 2.08292 2.92456 2.08062 2.08716 2.07872 2.08389 2.68239 2.66549 2.67535 2.86413 2.66724 2.07169 2.68138 2.07419 2.67761 2.87099 2.07172 2.08883 2.08773 2.08490 2.08813 2.08618 2.09255 2.04288 1.91269 1.88488 1.87028 1.93588 1.81013 2.01559 1.93799 1.79622 1.95119 1.91523 1.96842 1.92458 1.90594 1.83178 1.86136 1.87621 1.99583 1.96109 1.92821 2.14083 1.89380 2.24773 2.05596 2.10308 2.12135 2.04655 2.11180 2.12483 2.08935 2.09491 2.09859 2.14094 2.06511 2.07707 2.06255 2.10743 2.11313 2.10548 2.08765 2.09001 1.93614 1.94490 1.93524 1.86552 1.88634 1.89315 1.94687 1.94612 1.93982 1.88374 1.86966 1.87402 2.74570 -1.59718 0.52076 2.15621 -1.06431 -0.33806 -2.46197 1.75300 -3.10459 -0.00309 1.45169 -0.66545 -2.78283 -0.52906 -2.64619 1.51961 -2.65335 1.51270 -0.60469 -1.64633 1.45195 0.34491 -2.83999 2.52024 -0.66466 0.53673 2.57024 -1.49682 2.64210 -1.60758 0.60855 -1.50531 0.52820 2.74433 3.06362 -0.08018 0.00184 3.14122 -3.07158 0.04237 -0.01192 3.10203 0.01275 -3.14038 -3.12661 0.00344 -1.07497 1.00137 3.11204 2.06431 -2.14253 -0.03187 0.00779 3.13833 -3.10610 0.02444 -0.01672 3.11235 3.13649 -0.01762 0.00608 -3.12445 -3.12295 0.02971 0.72718 2.83471 -1.35814 -2.42730 -0.31977 1.77056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.006875 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.811487e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 4 8 6 7 7 5 7 16 6 17 18 19 20 9 10 11 14 13 21 12 22 13 15 23 24 25 26 27 28 29 1.484 1.4296 1.4985 1.4124 1.2401 1.5309 1.5512 1.1022 1.5476 1.101 1.1045 1.1 1.1027 1.4195 1.4105 1.4157 1.5156 1.4115 1.0963 1.4189 1.0976 1.4169 1.5193 1.0963 1.1054 1.1048 1.1033 1.105 1.104 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 6 1 1 1 5 5 7 4 4 4 6 6 17 2 2 2 5 5 19 2 2 3 1 1 9 8 8 11 8 8 13 9 9 12 11 11 13 10 10 12 9 9 9 24 24 25 12 12 12 27 27 28 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 7 5 7 16 7 16 16 6 17 18 17 18 18 5 19 20 19 20 20 3 4 4 9 10 10 11 14 14 13 21 21 12 22 22 13 15 15 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.0491 109.5876 107.995 107.165 110.9225 103.7092 115.4813 111.0358 102.9175 111.7949 109.7333 112.783 110.2727 109.1991 104.9525 106.6447 107.4958 114.3559 112.3648 110.4791 122.6608 108.5081 128.7839 117.7967 120.4964 121.5474 117.2572 120.9979 121.7447 119.7096 120.03 120.2414 122.6666 118.3229 119.0072 118.1762 120.743 121.0767 120.6346 119.6142 119.7482 110.9331 111.4359 110.8813 106.8862 108.0768 108.4699 111.5502 111.509 111.1424 107.926 107.1232 107.3716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 8 4 4 7 7 7 6 6 1 1 1 7 7 7 16 16 16 1 1 5 5 16 16 4 4 4 17 17 17 18 18 18 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 21 21 9 9 22 22 11 11 15 15 11 11 11 13 13 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 8 8 6 6 6 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 5 7 16 9 10 5 19 20 3 4 6 17 18 6 17 18 6 17 18 2 3 2 3 2 3 2 19 20 2 19 20 2 19 20 11 14 11 14 13 21 13 21 12 22 12 22 24 25 26 24 25 26 12 23 12 23 13 15 13 15 10 23 10 23 27 28 29 27 28 157.3845 -91.4458 29.9063 123.5278 -60.9919 -19.3701 -141.0629 100.4398 -177.8799 -0.1789 83.1763 -38.1287 -159.4408 -30.317 -151.622 87.0659 -152.0222 86.6728 -34.6394 -94.3248 83.1921 19.765 -162.7181 144.3945 -38.0885 30.7563 147.2651 -85.7544 151.3863 -92.1049 34.8756 -86.2444 30.2644 157.2449 175.5359 -4.5948 0.1059 179.9752 -175.9946 2.4256 -0.6866 177.7337 0.7332 -179.9327 -179.135 0.199 -61.6308 57.3356 178.2699 118.2325 -122.8011 -1.8668 0.4494 179.816 -177.9675 1.3992 -0.9607 178.3144 179.7096 -1.0153 0.3481 -179.0177 -178.9245 1.7097 41.8345 162.5867 -77.6459 -138.9116 -18.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.336614 0.000000 3.103009 2.229051 0.000000 1.441140 2.401967 2.503481 0.000000 2.367512 2.419486 3.624051 1.531945 0.000000 3.357112 1.461407 3.472735 2.448263 1.534253 0.000000 2.430191 1.388071 1.198607 1.544952 2.441443 2.354577 0.000000 1.405938 4.437457 3.515051 2.400301 3.617016 4.664617 3.253785 0.000000 2.417223 4.940563 3.551726 3.395922 4.707110 5.477422 3.708776 1.410446 0.000000 2.415733 5.428260 4.591205 3.108691 4.153303 5.452982 4.264031 1.397235 2.461280 0.000000 3.680150 6.263726 4.668719 4.607416 5.957379 6.819986 4.970164 2.401864 1.400462 2.805991 0.000000 4.178323 7.011818 5.528466 5.021738 6.310316 7.395481 5.690880 2.776039 2.442967 2.426098 1.404804 0.000000 3.685112 6.650836 5.493239 4.405397 5.537152 6.800910 5.393655 2.405647 2.829931 1.395714 2.432236 1.404188 0.000000 2.845190 4.492346 3.106867 3.693647 4.887477 5.256041 3.454758 2.522274 1.487441 3.819088 2.521404 3.813523 4.317222 0.000000 5.672073 8.448196 6.832506 6.486648 7.785769 8.876773 7.103856 4.270234 3.801839 3.797303 2.505144 1.494243 2.516811 5.025261 0.000000 2.115865 3.176728 2.874146 1.108207 2.233044 3.259083 2.199425 2.508148 3.589429 2.783638 4.565576 4.728805 3.974195 4.194632 6.116724 0.000000 2.317946 3.188896 4.338302 2.173078 1.111863 2.199735 3.200341 3.615721 4.724714 4.125381 5.965817 6.301330 5.511742 4.931326 7.775384 2.943953 0.000000 3.155016 3.187268 4.354448 2.195357 1.102973 2.199916 3.220098 4.208277 5.432437 4.421590 6.570503 6.722360 5.774248 5.801672 8.149630 2.402691 1.769901 0.000000 4.318089 2.044221 4.096298 3.213195 2.222332 1.101750 3.066480 5.562302 6.425870 6.223751 7.730782 8.234119 7.565009 6.246847 9.696837 3.779680 2.989154 2.396148 0.000000 3.726358 2.046281 4.073781 3.189581 2.220516 1.102621 3.039843 5.108123 5.815866 6.001857 7.201772 7.875708 7.351536 5.419823 9.366669 4.145257 2.386312 2.986556 1.813285 0.000000 2.643225 5.457035 4.997228 3.056650 3.780868 5.225697 4.449940 2.158929 3.439655 1.087392 3.893174 3.417723 2.165574 4.680883 4.680049 2.624531 3.728432 3.812899 5.888019 5.822625 0.000000 4.564085 6.883077 5.137477 5.478952 6.847762 7.574750 5.617494 3.393904 2.154214 3.894965 1.089017 2.160870 3.416132 2.731763 2.701949 5.496224 6.864611 7.526704 8.502163 7.898479 4.982175 0.000000 4.563491 7.492737 6.419141 5.168681 6.181763 7.535804 6.266469 3.393099 3.917488 2.152934 3.419059 2.165726 1.087560 5.404779 2.731638 4.603881 6.144674 6.253412 8.225112 8.130466 2.493272 4.315218 0.000000 3.173728 4.011227 2.284158 3.593243 4.865597 5.026239 2.953953 2.991500 2.141033 4.267596 3.100885 4.341192 4.808746 1.107074 5.519725 4.029990 5.142591 5.753493 5.916748 5.302857 5.069442 3.253228 5.874941 0.000000 2.520186 4.024272 3.199494 3.453376 4.367211 4.630048 3.242505 2.712934 2.151886 4.082953 3.370802 4.548167 4.828223 1.101047 5.845520 4.204542 4.268135 5.375749 5.682292 4.613573 4.776609 3.690438 5.895190 1.766404 0.000000 3.869431 5.454589 4.019724 4.787183 5.945708 6.258160 4.486322 3.422811 2.165894 4.606151 2.693133 4.084189 4.862762 1.095791 5.063300 5.270969 5.919188 6.878173 7.260664 6.329142 5.545680 2.476131 5.931732 1.776342 1.774334 0.000000 6.135394 9.012323 7.435441 7.114861 8.364379 9.428929 7.705938 4.777383 4.152106 4.441364 2.824133 2.152113 3.246089 5.229311 1.099792 6.878047 8.239996 8.808802 10.316259 9.813004 5.346078 2.757058 3.493166 5.863315 6.001335 5.071004 0.000000 6.189316 9.040161 7.527125 6.931599 8.154318 9.355627 7.704579 4.810514 4.612043 4.034078 3.437888 2.171026 2.641459 5.942158 1.097468 6.442557 8.134813 8.386437 10.120364 9.897404 4.728809 3.775677 2.394320 6.425246 6.701148 6.074300 1.766620 0.000000 6.169271 8.645542 6.831259 6.843199 8.241419 9.227162 7.270221 4.775812 4.145663 4.444603 2.818745 2.152279 3.251217 5.215150 1.099883 6.422735 8.353627 8.616572 10.009104 9.768266 5.356269 2.746554 3.503795 5.528699 6.160784 5.187936 1.769869 1.766686 0.000000 1.4707911 0.3331370 0.2952013 -9.96638 -9.94897 -9.92274 -9.90789 -9.90707 -9.90223 -9.89792 -9.89342 -9.88508 -9.87165 -1.03318 -0.97871 -0.96239 -0.78634 -0.74315 -0.70657 -0.69294 -0.67224 -0.61952 -0.60925 -0.57831 -0.55229 -0.52358 -0.51268 -0.49084 -0.46536 -0.44405 -0.43330 -0.41470 -0.41164 -0.39958 -0.38875 -0.38404 -0.37291 -0.36757 -0.36483 -0.35294 -0.34630 -0.33617 -0.32642 -0.32270 -0.31512 -0.30374 -0.29977 -0.28860 -0.25802 -0.25363 -0.22439 -0.21682 -0.19758 -0.05646 -0.03353 -0.02206 0.03862 0.06491 0.07981 0.08580 0.09519 0.10407 0.10714 0.11086 0.11910 0.13620 0.13959 0.14739 0.15390 0.15692 0.16498 0.17021 0.17940 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85941 0.93947 0.91269 0.98485 1.35478 1.11092 0.17299 0.46765 0.35594 1.13241 0.85924 0.95902 0.87079 1.08129 1.15922 1.18213 0.23887 0.34969 0.37201 1.13245 0.85920 0.97506 0.83663 1.25818 1.12138 1.03265 0.39914 0.27276 0.29734 1.17439 0.81398 0.74515 0.59403 0.84191 0.89081 0.84201 0.06215 0.11718 0.09308 1.17422 0.81422 0.72619 0.62291 0.85327 0.91116 0.92980 0.05866 0.17067 0.22605 1.17439 0.81420 0.75055 0.60395 0.92352 0.78466 0.89125 0.10443 0.09510 0.16791 1.17458 0.81390 0.80921 0.22280 0.80056 0.88622 0.78687 0.06518 0.10152 0.11486 1.17438 0.81383 0.76706 0.33742 0.76202 0.96091 0.83708 0.00760 -0.04634 0.19011 1.17437 0.81387 0.76017 0.37211 0.92291 0.90997 0.76711 -0.11524 -0.13354 0.18091 1.17433 0.81403 0.75196 0.51151 0.92422 0.92873 0.79033 0.07165 0.14141 0.25249 1.17434 0.81395 0.74883 0.56239 0.91608 0.93371 0.78708 0.14149 0.21102 0.24520 1.17438 0.81403 0.75975 0.35366 0.90287 0.92417 0.76801 -0.11505 -0.26291 0.18584 1.17436 0.81405 0.75087 0.53744 0.91425 0.93138 0.78565 0.13627 0.14742 0.25019 1.17413 0.81430 0.72033 0.74610 0.93079 0.88652 0.94211 0.21152 0.17469 0.24558 1.17416 0.81430 0.72425 0.72445 0.88648 0.93808 0.92580 0.15296 0.26027 0.22594 0.51213 0.22079 0.50342 0.22423 0.51324 0.24554 0.51612 0.25249 0.51546 0.24785 0.51776 0.24081 0.51966 0.23362 0.52029 0.24163 0.50168 0.21516 0.50822 0.25587 0.51436 0.26762 0.51079 0.25856 0.51429 0.26129 0.51071 0.25761 0.0312 -3.7072 -1.1106 3.8701 -76.2212 -83.7799 -93.6307 -11.8063 -7.1294 -5.1638 8.3227 0.7640 -9.0868 -11.8063 -7.1294 -5.1638 26.4344 7.6221 -21.5618 0.2660 -27.1797 -17.9779 16.0411 2.6683 -10.3029 -7.4601 -3636.2830 -774.6146 -302.4789 -117.3563 -65.8212 -15.3994 -47.3511 12.5504 -42.0970 -756.6953 -709.0661 -198.0308 -40.7144 -3.4705 -18.3314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167382 0.000000 3.204755 2.328767 0.000000 1.484038 2.406660 2.520686 0.000000 2.439252 2.416065 3.623899 1.530947 0.000000 3.035710 1.498543 3.564580 2.407921 1.547577 0.000000 2.442810 1.412401 1.240092 1.551188 2.423964 2.379000 0.000000 1.429579 4.291724 3.563192 2.485082 3.736414 4.417453 3.260528 0.000000 2.439500 4.817413 3.888507 3.579093 4.834587 5.170584 3.876239 1.419458 0.000000 2.465725 5.293233 4.373320 3.101601 4.296561 5.324417 4.136442 1.410497 2.469700 0.000000 3.719423 6.147222 4.900007 4.774733 6.103292 6.554148 5.093445 2.420714 1.415729 2.806388 0.000000 4.260118 6.909765 5.533192 5.152905 6.495047 7.228344 5.717675 2.832537 2.487210 2.457240 1.418940 0.000000 3.751428 6.525016 5.290517 4.442483 5.700363 6.679901 5.296067 2.440304 2.852773 1.411460 2.433045 1.416915 0.000000 2.868726 4.411382 3.850503 3.961564 5.008387 4.877040 3.828179 2.554974 1.515619 3.858472 2.561104 3.878327 4.368369 0.000000 5.779256 8.363228 6.828941 6.637075 7.995953 8.738807 7.141203 4.351556 3.872499 3.854419 2.554504 1.519254 2.556974 5.112744 0.000000 2.141398 3.290863 2.800976 1.102241 2.238458 3.382908 2.201949 2.607305 3.839384 2.716217 4.799789 4.887848 3.982236 4.550244 6.295171 0.000000 2.553155 3.358479 4.553560 2.192654 1.101023 2.219663 3.369138 3.818244 4.973971 4.266079 6.200925 6.522907 5.667255 5.233881 8.014540 2.782849 0.000000 3.376600 2.888107 3.970003 2.169221 1.104480 2.190743 2.889830 4.531571 5.706106 4.867757 6.902612 7.160332 6.243279 5.973797 8.622878 2.454368 1.797758 0.000000 4.115344 2.097614 4.314269 3.352381 2.238108 1.100011 3.208439 5.498884 6.266663 6.342228 7.649246 8.308162 7.714296 5.920815 9.817352 4.207121 2.828888 2.442788 0.000000 2.969403 2.110753 4.069964 2.893913 2.215796 1.102742 2.947953 4.350114 4.923181 5.409063 6.334351 7.135791 6.720523 4.437578 8.641206 3.967085 2.469999 3.095792 1.809657 0.000000 2.699858 5.343039 4.655441 2.964212 3.922036 5.186458 4.247609 2.176940 3.458088 1.096290 3.902223 3.450174 2.180074 4.730985 4.735366 2.370314 3.804781 4.318206 6.110762 5.404019 0.000000 4.598192 6.773867 5.496076 5.677316 6.990933 7.276006 5.803385 3.413887 2.164151 3.904005 1.097619 2.174544 3.427108 2.752882 2.749727 5.783366 7.116380 7.828802 8.362507 6.974235 4.999784 0.000000 4.634950 7.369913 6.105638 5.166072 6.344976 7.467038 6.112888 3.432046 3.949033 2.173342 3.431150 2.179694 1.096306 5.464626 2.767449 4.537326 6.260361 6.760383 8.458012 7.580400 2.505463 4.338470 0.000000 2.904549 3.618691 2.974703 3.622015 4.675376 4.359357 3.087170 2.886261 2.171648 4.217846 3.277576 4.509406 4.869827 1.105370 5.766157 4.270642 5.118784 5.562612 5.346456 4.061425 4.984319 3.502034 5.945870 0.000000 2.790699 4.358623 4.376989 4.021085 4.771170 4.528050 4.055604 2.865654 2.177500 4.206745 3.308554 4.542130 4.883181 1.104778 5.820027 4.776002 4.834633 5.824206 5.540475 3.877313 4.950076 3.546462 5.957505 1.775336 0.000000 3.956063 5.352012 4.643991 5.039919 6.106041 5.902105 4.797625 3.466907 2.169415 4.638595 2.659620 4.077440 4.874383 1.103284 5.060157 5.575572 6.326280 7.065767 6.916771 5.414024 5.603397 2.387822 5.952013 1.787709 1.791667 0.000000 6.261614 8.879963 7.462074 7.279478 8.592900 9.227377 7.746642 4.870473 4.158694 4.576496 2.775045 2.182299 3.386178 5.202090 1.104997 7.067573 8.554875 9.310832 10.322529 9.007027 5.511775 2.610038 3.687489 5.980795 5.838915 4.958224 0.000000 6.277825 8.993749 7.503359 7.072756 8.369142 9.263773 7.742899 4.875051 4.656462 4.087374 3.457109 2.180996 2.685168 6.002114 1.103961 6.612657 8.308336 8.923830 10.323830 9.211291 4.781952 3.793073 2.452006 6.661942 6.629632 6.047087 1.786245 0.000000 6.263500 8.555577 6.787664 6.967933 8.411124 9.100666 7.282515 4.849163 4.302848 4.411533 3.000951 2.178967 3.172775 5.444364 1.107332 6.574233 8.561083 8.978345 10.161759 9.080013 5.285430 3.035613 3.348994 5.942793 6.293965 5.317374 1.779810 1.781821 0.000000 1.3663480 0.3249533 0.3035243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6461 LenP2D= 21682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.138355715030 -690.128525842320 0.009829872710 -690.332269395518 -0.203743553198 -690.236296330150 0.095973065369 -690.423801776902 -0.187505446752 -690.442057430060 -0.018255653158 -690.442780320202 -0.000722890142 -690.442980994754 -0.000200674552 -690.442990233205 -0.000009238451 -690.442991441672 -0.000001208468 -690.443008708125 -0.000017266452 -690.443008959036 -0.000000250911 -690.443008924342 0.000000034693 -690.443009040357 -0.000000116014 -690.443009052709 -0.000000012352 -690.443009053333 -0.000000000625 -690.443009053361 -0.000000000028 -690.443009053387 -0.000000000026 -690.443009053 18 6.879315188978e+02 -3.587080859952e+03 1.221106219548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22758352e-02 -1.45852267e+00 -4.36956608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004422998 0.002882866 -0.008442808 0.007185255 0.004909180 -0.001180200 -0.039024690 0.045862792 0.038645847 0.012965461 -0.005230574 -0.003209829 0.001658099 -0.015950416 -0.005202019 0.016058116 0.000464652 -0.004299971 0.027053369 -0.038105874 -0.017239755 -0.006732843 0.005301827 -0.004370492 -0.001455801 -0.001621213 -0.001300025 0.003117850 -0.002671357 0.000176274 0.000045123 -0.001357510 0.000266152 -0.006288195 -0.001751660 0.002065458 -0.002974095 -0.003445480 0.002161846 0.011548577 0.012340330 -0.000141849 -0.012009056 0.000568408 0.002509351 0.000863220 0.002568118 -0.000834150 -0.000794097 0.003130294 0.006933053 0.001498613 0.000949524 0.001975793 0.001727408 -0.002858924 -0.004111602 0.002244791 -0.004924973 -0.001352869 0.003188756 -0.004848141 -0.001601038 -0.002481467 0.004664187 0.000147083 -0.003810726 -0.004099366 0.000938234 -0.000555015 0.000103285 -0.001300536 0.001501826 -0.000432798 -0.001017286 -0.005450894 0.002396148 -0.001065194 -0.002892466 0.002647702 -0.002633322 -0.000362324 -0.004357566 0.000266880 -0.001401797 0.002866538 0.003216973 0.045862792 0.010451656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.457662656738 -690.457693588945 -0.000030932207 -690.457827253159 -0.000133664214 -690.457827567733 -0.000000314574 -690.457827603576 -0.000000035843 -690.457827775914 -0.000000172338 -690.457827781549 -0.000000005635 -690.457827781899 -0.000000000350 -690.457827782017 -0.000000000118 -690.457827782037 -0.000000000020 -690.457827782 10 6.871246906814e+02 -3.563705796309e+03 1.209884022109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810113 -18.792662 -18.766829 -10.030153 -9.984918 -9.969921 -9.957117 -9.929304 -9.915268 -9.913370 -9.908031 -9.903991 -9.900076 -9.891167 -9.884896 -1.011602 -0.962106 -0.945674 -0.781484 -0.744075 -0.704249 -0.688863 -0.668126 -0.620365 -0.609938 -0.574182 -0.549597 -0.519836 -0.514448 -0.489405 -0.461956 -0.440885 -0.429405 -0.413794 -0.411936 -0.392447 -0.386074 -0.374353 -0.370332 -0.364395 -0.361896 -0.357136 -0.348135 -0.343438 -0.331914 -0.324778 -0.314428 -0.305801 -0.303655 -0.290014 -0.258044 -0.256461 -0.228062 -0.219121 -0.195489 -0.066919 -0.035818 -0.027631 0.029871 0.060762 0.079223 0.083635 0.089610 0.095974 0.104661 0.106745 0.113383 0.120880 0.135519 0.140284 0.145239 0.152150 0.155348 0.162946 0.165789 0.177010 0.177618 0.185447 0.189775 0.206897 0.211798 0.216610 0.230640 0.239890 0.244616 0.250016 0.253152 0.267734 0.274668 0.283153 0.293628 0.294457 0.303998 0.313846 0.321700 0.340349 0.345720 0.358154 0.365135 0.369636 0.373956 0.379455 0.384555 0.393031 0.395766 0.400344 0.417031 0.422341 0.427539 0.436435 0.445577 0.455380 0.471906 0.487727 0.500055 0.510397 0.517115 0.550909 0.559756 0.602893 0.629788 0.652230 0.669253 0.684940 0.704156 0.729958 0.747912 0.766790 0.783259 0.811641 0.827385 0.849652 0.862628 0.883645 0.897071 0.922286 0.935753 0.963956 0.967385 0.978201 1.002889 1.011293 1.028707 1.033581 1.064753 1.073531 1.083437 1.102272 1.109604 1.130768 1.161438 1.185502 1.204946 1.232073 1.245869 1.282656 1.314425 1.319952 1.339874 1.439680 1.671183 1.742808 1.765578 22.301468 22.383053 22.488833 22.532725 22.558400 22.585638 22.624124 22.631958 22.644036 22.671983 22.708990 22.793273 41.491531 41.551430 41.558708 29.115929 29.116902 29.116800 15.956342 15.957854 15.958911 15.955724 15.955847 15.955061 15.956461 15.954340 15.955117 15.954186 15.956135 15.955874 2.440090 2.538501 2.736102 1.527171 1.655214 1.555694 1.585851 1.715754 1.452906 1.628581 1.561883 1.463085 1.640837 1.681827 1.346798 1.487859 1.209952 1.288504 1.518435 1.365638 1.568827 1.548138 1.256374 1.249121 1.305065 1.528425 1.286129 1.135590 1.446759 1.264219 1.622609 2.097565 1.378670 1.483810 1.588249 2.307602 2.231238 2.054827 1.218474 1.768488 2.264450 1.425872 1.612550 2.008695 2.061311 1.268950 1.519245 1.359888 1.159265 1.563249 1.287908 1.545002 1.435865 1.434666 1.371423 1.082847 1.764375 1.322781 1.083316 1.313951 1.176871 0.986435 1.167357 1.370374 1.182687 1.723405 1.362264 1.267456 1.075991 1.265986 1.829419 1.454198 1.387842 1.715546 1.682230 1.762780 1.803233 1.641320 1.752697 1.711466 1.914424 1.731744 1.565098 1.660695 2.224808 1.728308 1.974413 2.113788 1.912870 1.630014 1.913510 2.206324 1.723178 2.045789 1.727121 2.038272 2.102262 1.829231 1.828922 2.318080 2.000408 2.577704 2.427962 1.774646 2.695538 3.398644 2.308580 2.171015 2.301622 2.255447 2.499501 2.620466 2.350746 2.387823 2.578084 2.626494 2.525897 2.816072 2.801049 3.103622 3.057060 2.945124 2.857524 2.983008 2.892731 3.000922 2.926225 2.919473 2.933138 2.767548 2.587721 2.701403 2.752491 2.841234 2.730629 2.763060 2.801627 2.595550 3.012043 2.614075 2.705464 2.710633 2.699572 3.099551 2.902628 5.051034 5.356848 5.418984 57.409456 57.406933 57.406883 57.405564 57.406222 57.408559 57.376754 57.398242 57.395671 57.387917 57.394501 57.383852 105.848949 105.840884 105.840248 6.871246906814D+02 PT5873.500S Tue Jan 9 21:39:11 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.290991 -0.204674 -0.184791 -0.174680 -0.487157 -0.309956 0.224297 0.195943 0.347361 -0.360672 -0.534095 0.495250 -0.441876 -0.846074 -0.826691 0.267076 0.272352 0.241224 0.231388 0.236698 0.241431 0.246724 0.238085 0.283153 0.235904 0.218016 0.230653 0.224417 0.231685 0.00000 -9.96992 -9.95712 -9.92930 -9.91527 -9.91337 -9.90803 -9.90399 -9.90008 -9.89117 -9.88490 -1.01160 -0.96211 -0.94567 -0.78148 -0.74407 -0.70425 -0.68886 -0.66813 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1.03358 1.06475 1.07353 1.08344 1.10227 1.10960 1.13077 1.16144 1.18550 1.20495 1.23207 1.24587 1.28266 1.31442 1.31995 1.33987 1.43968 1.67118 1.74281 1.76558 22.30147 22.38305 22.48883 22.53272 22.55840 22.58564 22.62412 22.63196 22.64404 22.67198 22.70899 22.79327 41.49153 41.55143 41.55871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81011 -18.79266 -18.76683 -10.03015 -9.98492 -9.96992 -9.95712 -9.92930 -9.91527 -9.91337 -9.90803 -9.90399 -9.90008 -9.89117 -9.88490 -1.01160 -0.96211 -0.94567 -0.78148 -0.74407 -0.70425 -0.68886 -0.66813 -0.62037 -0.60994 -0.57418 -0.54960 -0.51984 -0.51445 -0.48941 -0.46196 -0.44088 -0.42941 -0.41379 -0.41194 -0.39245 -0.38607 -0.37435 -0.37033 -0.36439 -0.36190 -0.35714 -0.34813 -0.34344 -0.33191 -0.32478 -0.31443 -0.30580 -0.30365 -0.29001 -0.25804 -0.25646 -0.22806 -0.21912 -0.19549 -0.06692 -0.03582 -0.02763 0.02987 0.06076 0.07922 0.08363 0.08961 0.09597 0.10466 0.10675 0.11338 0.12088 0.13552 0.14028 0.14524 0.15215 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13235 0.85938 0.94100 0.92467 0.98249 1.31330 1.12586 0.20107 0.44301 0.38738 1.13247 0.85920 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-13.4219 -10.0995 -9.8730 -5.3583 27.0303 23.5312 -51.9282 4.7242 -17.7501 -28.4795 8.9324 6.0295 -12.3553 -5.8192 -3552.7561 -728.9593 -456.9764 -48.3081 -127.4116 36.8945 -8.9697 -41.4855 -13.4146 -731.7748 -740.2578 -205.6032 -28.3063 -7.0546 -2.7099 0 -690.4578278 8.235E-9 1.203E-5 7.1941317,2.7847414,-9.9788731,-7.5087517,-7.3403387,-3.9837722 C01 [X(C12H14O3)] -0.0153002 -1.206662 -1.0106597 @ -0.000020352 -0.000000536 -0.000005310 0.000030221 -0.000005471 -0.000035237 0.000011383 0.000004966 -0.000015608 0.000019273 0.000007389 0.000017755 -0.000005796 -0.000027165 0.000003965 0.000002238 0.000019014 0.000024441 -0.000042653 -0.000010677 0.000022305 0.000017404 -0.000009811 0.000001114 -0.000015384 -0.000001978 -0.000000578 0.000001982 0.000006218 0.000006132 0.000009010 0.000004178 -0.000008574 0.000001250 -0.000001233 0.000006814 -0.000005357 0.000006347 0.000001637 0.000007728 0.000006416 -0.000009412 -0.000016177 0.000000807 0.000001273 -0.000003751 0.000004722 0.000009011 -0.000005578 -0.000006665 0.000008872 -0.000002145 -0.000002460 0.000009533 -0.000001507 -0.000014007 -0.000001721 0.000001318 -0.000016228 -0.000007722 -0.000005366 -0.000001327 0.000013936 0.000002507 0.000003255 -0.000010460 -0.000001586 0.000007465 0.000013226 0.000003606 -0.000004754 -0.000017075 0.000000146 -0.000008187 -0.000014397 0.000003529 -0.000003530 -0.000014847 0.000004312 0.000015193 -0.000002183 0.000010048 0.000009138 0.000006225 -0.000000303 0.000018921 -0.000003115 192.12659999999994 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000237612 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21154.inp" -scrdir="/scratch/" chk=000237612-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000028 0.106327 0.031485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.523980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.2392478161 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167381 0.000000 3.204755 2.328767 0.000000 1.484038 2.406659 2.520686 0.000000 2.439252 2.416064 3.623899 1.530947 0.000000 3.035710 1.498543 3.564581 2.407921 1.547576 0.000000 2.442811 1.412401 1.240091 1.551189 2.423964 2.379000 0.000000 1.429579 4.291724 3.563192 2.485082 3.736415 4.417453 3.260528 0.000000 2.439500 4.817413 3.888508 3.579094 4.834588 5.170585 3.876239 1.419459 0.000000 2.465725 5.293233 4.373321 3.101602 4.296562 5.324418 4.136443 1.410497 2.469700 0.000000 3.719423 6.147223 4.900007 4.774734 6.103292 6.554149 5.093446 2.420714 1.415729 2.806388 0.000000 4.260118 6.909765 5.533192 5.152906 6.495048 7.228344 5.717675 2.832537 2.487210 2.457240 1.418940 0.000000 3.751428 6.525017 5.290517 4.442483 5.700364 6.679902 5.296067 2.440304 2.852773 1.411460 2.433045 1.416915 0.000000 2.868726 4.411382 3.850502 3.961564 5.008386 4.877040 3.828179 2.554974 1.515619 3.858472 2.561104 3.878327 4.368369 0.000000 5.779256 8.363228 6.828941 6.637075 7.995953 8.738807 7.141203 4.351556 3.872499 3.854419 2.554504 1.519254 2.556973 5.112744 0.000000 2.141398 3.290863 2.800977 1.102241 2.238458 3.382909 2.201950 2.607305 3.839384 2.716217 4.799789 4.887848 3.982236 4.550244 6.295171 0.000000 2.553155 3.358479 4.553560 2.192653 1.101023 2.219663 3.369139 3.818243 4.973971 4.266079 6.200925 6.522907 5.667255 5.233881 8.014539 2.782849 0.000000 3.376601 2.888107 3.970004 2.169221 1.104481 2.190743 2.889830 4.531571 5.706107 4.867758 6.902612 7.160333 6.243280 5.973797 8.622878 2.454369 1.797758 0.000000 4.115343 2.097614 4.314268 3.352380 2.238107 1.100010 3.208438 5.498884 6.266662 6.342228 7.649246 8.308162 7.714296 5.920815 9.817352 4.207121 2.828887 2.442787 0.000000 2.969403 2.110753 4.069964 2.893912 2.215795 1.102743 2.947953 4.350114 4.923181 5.409063 6.334351 7.135791 6.720523 4.437577 8.641205 3.967085 2.469999 3.095793 1.809657 0.000000 2.699858 5.343039 4.655441 2.964212 3.922037 5.186459 4.247610 2.176940 3.458089 1.096290 3.902223 3.450175 2.180074 4.730985 4.735365 2.370314 3.804781 4.318207 6.110762 5.404019 0.000000 4.598191 6.773867 5.496076 5.677316 6.990933 7.276007 5.803385 3.413887 2.164150 3.904005 1.097619 2.174544 3.427108 2.752882 2.749727 5.783365 7.116380 7.828802 8.362507 6.974234 4.999784 0.000000 4.634950 7.369912 6.105638 5.166072 6.344976 7.467038 6.112889 3.432046 3.949033 2.173342 3.431151 2.179695 1.096306 5.464626 2.767449 4.537325 6.260360 6.760383 8.458011 7.580399 2.505462 4.338470 0.000000 2.904549 3.618691 2.974703 3.622015 4.675376 4.359358 3.087171 2.886260 2.171647 4.217846 3.277576 4.509406 4.869827 1.105369 5.766157 4.270642 5.118784 5.562612 5.346456 4.061425 4.984319 3.502033 5.945869 0.000000 2.790699 4.358623 4.376988 4.021086 4.771170 4.528051 4.055605 2.865654 2.177500 4.206745 3.308554 4.542130 4.883181 1.104778 5.820027 4.776002 4.834633 5.824207 5.540474 3.877313 4.950077 3.546462 5.957506 1.775336 0.000000 3.956063 5.352012 4.643990 5.039919 6.106040 5.902105 4.797625 3.466907 2.169414 4.638594 2.659620 4.077439 4.874382 1.103285 5.060156 5.575572 6.326279 7.065767 6.916771 5.414024 5.603396 2.387821 5.952013 1.787708 1.791667 0.000000 6.261614 8.879963 7.462073 7.279478 8.592900 9.227377 7.746643 4.870472 4.158694 4.576496 2.775044 2.182298 3.386178 5.202090 1.104997 7.067573 8.554875 9.310832 10.322528 9.007026 5.511775 2.610038 3.687490 5.980795 5.838915 4.958223 0.000000 6.277825 8.993749 7.503359 7.072757 8.369142 9.263774 7.742900 4.875051 4.656462 4.087374 3.457109 2.180996 2.685168 6.002114 1.103960 6.612657 8.308337 8.923831 10.323830 9.211291 4.781952 3.793073 2.452007 6.661941 6.629632 6.047087 1.786245 0.000000 6.263500 8.555577 6.787665 6.967934 8.411125 9.100667 7.282515 4.849164 4.302848 4.411533 3.000951 2.178968 3.172775 5.444365 1.107333 6.574233 8.561083 8.978346 10.161758 9.080014 5.285430 3.035613 3.348995 5.942794 6.293966 5.317374 1.779811 1.781820 0.000000 C12H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,13,10,5,6,11,12,9,8,4,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2s3s4;s1;s8;s8;s9;s11;s10s12;s9;s12;s4;s5;s5;s6;s6;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3663481 0.3249533 0.3035243 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6461 LenP2D= 21682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.162893574378 -690.113378330018 0.049515244360 -690.324320988849 -0.210942658832 -690.276740963659 0.047580025190 -690.427224243668 -0.150483280008 -690.456763952325 -0.029539708658 -690.457349518281 -0.000585565956 -690.457663849806 -0.000314331525 -690.457678971792 -0.000015121986 -690.457680270170 -0.000001298378 -690.457813255539 -0.000132985369 -690.457813540001 -0.000000284462 -690.457813487704 0.000000052297 -690.457813666238 -0.000000178534 -690.457813688826 -0.000000022588 -690.457813689686 -0.000000000861 -690.457813689760 -0.000000000074 -690.457813689775 -0.000000000014 -690.457813690 18 6.871247679280e+02 -3.563705887952e+03 1.209884058518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.99D+02 7.45D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.04D+02 1.46D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.28D-01 4.97D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.35D-04 9.41D-04. 55 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.44D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.09D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 5.09D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.064 -1.795 129.125 -16.181 -3.998 94.450 304.926 -4.984 245.176 -42.919 -7.438 172.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.300S Tue Jan 9 21:45:31 2018 -18.81012 -18.79266 -18.76683 -10.03016 -9.98492 -9.96992 -9.95711 -9.92930 -9.91526 -9.91337 -9.90803 -9.90399 -9.90007 -9.89117 -9.88489 -1.01161 -0.96211 -0.94568 -0.78148 -0.74408 -0.70425 -0.68886 -0.66813 -0.62036 -0.60994 -0.57418 -0.54959 -0.51984 -0.51445 -0.48940 -0.46196 -0.44088 -0.42940 -0.41379 -0.41193 -0.39245 -0.38607 -0.37435 -0.37033 -0.36439 -0.36190 -0.35714 -0.34813 -0.34344 -0.33191 -0.32478 -0.31443 -0.30580 -0.30365 -0.29001 -0.25804 -0.25646 -0.22806 -0.21912 -0.19549 -0.06693 -0.03581 -0.02763 0.02987 0.06077 0.07923 0.08364 0.08961 0.09598 0.10466 0.10675 0.11338 0.12088 0.13552 0.14029 0.14524 0.15215 0.15535 0.16294 0.16578 0.17700 0.17762 0.18545 0.18977 0.20689 0.21180 0.21660 0.23060 0.23988 0.24462 0.25000 0.25315 0.26773 0.27467 0.28315 0.29363 0.29446 0.30404 0.31385 0.32172 0.34037 0.34572 0.35816 0.36514 0.36964 0.37396 0.37947 0.38455 0.39303 0.39577 0.40035 0.41704 0.42235 0.42756 0.43644 0.44559 0.45539 0.47191 0.48774 0.50007 0.51039 0.51712 0.55091 0.55973 0.60289 0.62979 0.65223 0.66924 0.68493 0.70414 0.72995 0.74792 0.76679 0.78326 0.81168 0.82739 0.84966 0.86264 0.88365 0.89707 0.92229 0.93576 0.96396 0.96739 0.97820 1.00289 1.01129 1.02870 1.03358 1.06474 1.07354 1.08344 1.10227 1.10960 1.13077 1.16143 1.18549 1.20496 1.23207 1.24589 1.28265 1.31442 1.31996 1.33987 1.43968 1.67117 1.74278 1.76557 22.30147 22.38305 22.48883 22.53273 22.55840 22.58564 22.62412 22.63196 22.64404 22.67199 22.70899 22.79328 41.49153 41.55143 41.55871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.310553 -0.203558 -0.201853 -0.173106 -0.470581 -0.297482 0.212782 0.249130 0.323350 -0.353393 -0.544364 0.467176 -0.412359 -0.808541 -0.811663 0.263571 0.259618 0.235802 0.238693 0.241508 0.231392 0.236440 0.231465 0.258565 0.235805 0.217439 0.226130 0.222109 0.236478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.310553 -0.203558 -0.201853 0.090465 0.024839 0.182719 0.212782 0.249130 0.323350 -0.122001 -0.307924 0.467176 -0.180893 -0.096732 -0.126947 0.00000 1.51448293e-02 -1.26366892e+00 -9.38319937e-01 1.88063946e+02 -1.79453991e+00 1.29125397e+02 -1.61814927e+01 -3.99815391e+00 9.44495042e+01 -3.5695 -0.0009 -0.0003 0.0002 8.3357 17.3144 24.5210 28.2842 34.6033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8178 28.2052 34.4225 53.2634 100.5659 139.3271 148.5253 181.7140 199.7287 234.6598 244.5765 287.4751 323.6201 363.7062 434.5090 449.3958 470.5026 489.8495 555.1971 564.6097 635.1505 639.6249 668.3338 711.4200 716.2923 747.3782 810.8664 820.3666 843.8491 882.4952 886.6150 919.7410 931.7269 940.9849 959.3171 981.5364 1019.8350 1040.2407 1045.9135 1050.6789 1073.4895 1103.8456 1112.8010 1158.7972 1171.6996 1186.9658 1194.3945 1246.8925 1250.9622 1288.9842 1304.3960 1316.4715 1337.1971 1370.4852 1397.2415 1400.7975 1405.4016 1447.3722 1464.1386 1468.8353 1473.0430 1477.5625 1478.3140 1494.9349 1594.7597 1616.0697 1698.3663 2974.9827 2987.0935 3028.2923 3041.9825 3055.0034 3068.5227 3069.3463 3082.5422 3091.3730 3106.0340 3116.4293 3122.0480 3124.1874 3145.7654 3.8299 1.1299 4.6288 4.3184 4.0048 1.0510 4.9803 3.2573 2.7315 5.2161 2.8155 2.8146 3.5421 4.4111 3.1918 4.8640 3.4505 4.5337 4.6367 3.2374 4.2664 5.1264 5.3993 5.1762 3.7256 3.9859 1.6055 2.8471 3.1080 2.5662 1.3714 3.1752 3.4756 1.3667 3.3067 1.4872 1.4880 2.0721 1.5263 1.5573 2.2630 2.8774 2.6713 1.5413 1.2076 1.4820 1.8444 2.1566 1.5545 1.7766 1.2529 1.3722 1.3724 6.5065 1.2820 1.3272 2.3860 1.0950 1.1050 1.2243 1.0862 1.0899 1.1898 1.8154 6.8953 6.3331 12.4339 1.0380 1.0364 1.0632 1.0600 1.0960 1.0875 1.0973 1.0994 1.1000 1.1019 1.0914 1.0871 1.1092 1.0971 0.0012 0.0005 0.0032 0.0072 0.0239 0.0120 0.0647 0.0634 0.0642 0.1692 0.0992 0.1370 0.2186 0.3438 0.3550 0.5788 0.4500 0.6410 0.8421 0.6080 1.0141 1.2357 1.4209 1.5435 1.1262 1.3118 0.6220 1.1289 1.3039 1.1775 0.6352 1.5825 1.7777 0.7130 1.7930 0.8442 0.9118 1.3211 0.9837 1.0129 1.5365 2.0657 1.9490 1.2194 0.9768 1.2302 1.5503 1.9755 1.4332 1.7391 1.2560 1.4011 1.4459 7.2002 1.4746 1.5344 2.7767 1.3516 1.3957 1.5563 1.3886 1.4020 1.5320 2.3904 10.3323 9.7450 21.1310 5.4127 5.4486 5.7449 5.7793 6.0268 6.0333 6.0909 6.1550 6.1934 6.2631 6.2450 6.2433 6.3785 6.3964 2.0949 1.7961 2.5336 1.3423 2.5602 0.6819 0.9023 2.2672 4.4818 7.6386 2.2338 0.6688 3.7717 3.5611 5.2651 3.7877 4.3865 1.5079 0.4603 9.1894 1.5323 4.5801 6.3837 0.1887 0.5678 4.3328 30.9667 15.2826 37.7286 46.4049 7.2191 24.5477 26.3715 1.4380 39.2280 2.9855 4.0768 28.0788 4.2045 21.2321 114.0756 150.1741 55.3401 12.3488 18.0440 23.0272 59.3701 5.5228 1.1123 2.5184 8.3089 2.3547 0.1479 1.3846 9.9862 10.2241 4.5359 16.1766 9.9434 15.8191 7.9956 9.4385 23.0125 91.9987 0.2802 3.1038 227.3159 40.9456 21.5472 11.3987 38.1954 22.5587 13.0812 13.9408 18.7796 19.4889 7.1542 22.3304 18.2525 26.2673 15.8597 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.10 0.06 0.13 -0.09 -0.04 0.15 0.15 -0.04 -0.02 0.06 0.04 -0.08 -0.07 0.04 0.03 -0.16 -0.02 0.09 0.05 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